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ENAMINE-ZINC03256078

MMsINC code: MMs01333542

Type: Neutral
Formula: C12H12O4
SMILES:   O1CCOC=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C12H12O4/c13-12(11-9-14-6-7-15-11)16-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.29529  SlogP: 1.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813629  Sterimol/B1: 2.51921  Sterimol/B2: 3.52935  Sterimol/B3: 3.91776
  Sterimol/B4: 5.01605  Sterimol/L: 14.2325 
 
 Surface and Volume Properties
  Accessible surface: 446.451  Positive charged surface: 279.156  Negative charged surface: 167.295  Volume: 206.375
  Hydrophobic surface: 376.579  Hydrophilic surface: 69.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.